Chapter 4: Molecular Dynamics Simulations of Bioactive Glass Structure and In vitro Reactivity

In the past ten years, the application of molecular dynamics simulations in the field of bioactive glasses has improved our fundamental understanding of composition–bioactivity relationships and reactivity in these materials. The present chapter summarizes these applications by illustrating some of their main achievements, from identifying structural features that control the biological behaviour of the glass, to rationalising the dependence of these features on the composition, to modelling some of the dynamical processes (surface adsorption, hydrolysis, alkali depletion, ion migration) that unfold once the material is set in contact with a physiological environment.